(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C18H17F6N5O2 — CID 137082731

IUPAC(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4cccc(C(F)(F)F)n4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)9-2-1-3-10(25-9)29-6-4-8(5-7-29)13-11-12(18(22,23)24)14(30)16(31)26-15(11)28-27-13/h1-3,8,12,14,30H,4-7H2,(H2,26,27,28,31)/t12-,14-/m0/s1
InChIKeyHBNQOTBFIZHSHP-JSGCOSHPSA-N
MW449.36 g/mol
LogP3.17
Rot. Bonds2

About (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 137082731) has the molecular formula C18H17F6N5O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID137082731
Molecular FormulaC18H17F6N5O2
Molecular Weight449.36 g/mol
Exact Mass449.13
IUPAC Name(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4cccc(C(F)(F)F)n4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)9-2-1-3-10(25-9)29-6-4-8(5-7-29)13-11-12(18(22,23)24)14(30)16(31)26-15(11)28-27-13/h1-3,8,12,14,30H,4-7H2,(H2,26,27,28,31)/t12-,14-/m0/s1
InChIKeyHBNQOTBFIZHSHP-JSGCOSHPSA-N
XLogP3.17
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 137082731) is (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4cccc(C(F)(F)F)n4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O.
What is the InChIKey of (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is HBNQOTBFIZHSHP-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H17F6N5O2/c19-17(20,21)9-2-1-3-10(25-9)29-6-4-8(5-7-29)13-11-12(18(22,23)24)14(30)16(31)26-15(11)28-27-13/h1-3,8,12,14,30H,4-7H2,(H2,26,27,28,31)/t12-,14-/m0/s1.
What are the key properties of (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 449.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137082731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).